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@@ -151,44 +151,7 @@ Bgolearn.fit( | |
Dynamic_W=False, | ||
seed=42, | ||
) | ||
Docstring: | ||
================================================================ | ||
PACKAGE: Bayesian global optimization-learn (Bgolearn) package . | ||
Author: Bin CAO <[email protected]> | ||
Guangzhou Municipal Key Laboratory of Materials Informatics, Advanced Materials Thrust, | ||
Hong Kong University of Science and Technology (Guangzhou), Guangzhou 511400, Guangdong, China | ||
================================================================ | ||
Please feel free to open issues in the Github : | ||
https://github.com/Bin-Cao/Bgolearn | ||
or | ||
contact Mr.Bin Cao ([email protected]) | ||
in case of any problems/comments/suggestions in using the code. | ||
================================================================== | ||
Thank you for choosing Bgolearn for material design. | ||
Bgolearn is developed to facilitate the application of machine learning in research. | ||
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Bgolearn is designed for optimizing single-target material properties. | ||
The BgoKit package is being developed to facilitate multi-task design. | ||
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If you need to perform multi-target optimization, here are two kind reminders: | ||
1. Multi-tasks can be converted into a single task using domain knowledge. | ||
For example, you can use a weighted linear combination in the simplest situation. That is, y = w*y1 + y2... | ||
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2. Multi-tasks can be optimized using Pareto fronts. | ||
Bgolearn will return two arrays based on your dataset: | ||
the first array is a evaluation score for each virtual sample, | ||
while the second array is the recommended data considering only the current optimized target. | ||
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The first array is crucial for multi-task optimization. | ||
For instance, in a two-task optimization scenario, you can evaluate each candidate twice for the two separate targets. | ||
Then, plot the score of target 1 for each sample on the x-axis and the score of target 2 on the y-axis. | ||
The trade-off consideration is to select the data located in the front of the banana curve. | ||
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I am delighted to invite you to participate in the development of Bgolearn. | ||
If you have any issues or suggestions, please feel free to contact me at [email protected]. | ||
================================================================ | ||
Reference : | ||
document : https://bgolearn.netlify.app/ | ||
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================================================================ | ||
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:param data_matrix: data matrix of training dataset, X . | ||
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